12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one

C11H12BrN3O2 — CID 79302273

IUPAC12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
SMILESCC12COCC1Nc1ncc(Br)cc1NC2=O
InChIInChI=1S/C11H12BrN3O2/c1-11-5-17-4-8(11)15-9-7(14-10(11)16)2-6(12)3-13-9/h2-3,8H,4-5H2,1H3,(H,13,15)(H,14,16)
InChIKeyMOTANCJVIWMSKC-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.61
Rot. Bonds

About 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one

12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one (PubChem CID 79302273) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one.

Molecular Properties

Compound Name12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
PubChem CID79302273
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
SMILESCC12COCC1Nc1ncc(Br)cc1NC2=O
InChIInChI=1S/C11H12BrN3O2/c1-11-5-17-4-8(11)15-9-7(14-10(11)16)2-6(12)3-13-9/h2-3,8H,4-5H2,1H3,(H,13,15)(H,14,16)
InChIKeyMOTANCJVIWMSKC-UHFFFAOYSA-N
XLogP1.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The IUPAC name of 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one (CID 79302273) is 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one.
What is the SMILES notation for 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The canonical SMILES for 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one is CC12COCC1Nc1ncc(Br)cc1NC2=O.
What is the InChIKey of 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The InChIKey is MOTANCJVIWMSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-11-5-17-4-8(11)15-9-7(14-10(11)16)2-6(12)3-13-9/h2-3,8H,4-5H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one has a molecular weight of 298.14 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one is sourced from PubChem (CID 79302273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).